N,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C116H134F2N16O13 — CID 159409395

IUPACN,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(F)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccc(C#N)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H44N6O4.C39H47N5O5.C38H43F2N5O4/c1-4-6-17-43(18-7-5-2)39(49)35-19-27(3)45(42-35)36-16-15-32(41-37(47)21-28-11-10-12-29(20-28)24-40)23-34(36)38(48)44-25-31-14-9-8-13-30(31)22-33(44)26-46;1-5-7-19-42(20-8-6-2)39(48)34-21-27(3)44(41-34)35-18-17-31(40-37(46)23-29-14-11-12-16-36(29)49-4)24-33(35)38(47)43-25-30-15-10-9-13-28(30)22-32(43)26-45;1-4-6-16-43(17-7-5-2)38(49)34-18-25(3)45(42-34)35-15-13-29(41-36(47)20-26-12-14-32(39)33(40)19-26)22-31(35)37(48)44-23-28-11-9-8-10-27(28)21-30(44)24-46/h8-16,19-20,23,33,46H,4-7,17-18,21-22,25-26H2,1-3H3,(H,41,47);9-18,21,24,32,45H,5-8,19-20,22-23,25-26H2,1-4H3,(H,40,46);8-15,18-19,22,30,46H,4-7,16-17,20-21,23-24H2,1-3H3,(H,41,47)/t33-;32-;30-/m000/s1
InChIKeyLOJNQOWYDAVKPV-RXTRVCGPSA-N
MW1998.44 g/mol
LogP18.05
Rot. Bonds40

About N,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159409395) has the molecular formula C116H134F2N16O13 and a molecular weight of 1998.44 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID159409395
Molecular FormulaC116H134F2N16O13
Molecular Weight1998.44 g/mol
Exact Mass1997.03
IUPAC NameN,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(F)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccc(C#N)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H44N6O4.C39H47N5O5.C38H43F2N5O4/c1-4-6-17-43(18-7-5-2)39(49)35-19-27(3)45(42-35)36-16-15-32(41-37(47)21-28-11-10-12-29(20-28)24-40)23-34(36)38(48)44-25-31-14-9-8-13-30(31)22-33(44)26-46;1-5-7-19-42(20-8-6-2)39(48)34-21-27(3)44(41-34)35-18-17-31(40-37(46)23-29-14-11-12-16-36(29)49-4)24-33(35)38(47)43-25-30-15-10-9-13-28(30)22-32(43)26-45;1-4-6-16-43(17-7-5-2)38(49)34-18-25(3)45(42-34)35-15-13-29(41-36(47)20-26-12-14-32(39)33(40)19-26)22-31(35)37(48)44-23-28-11-9-8-10-27(28)21-30(44)24-46/h8-16,19-20,23,33,46H,4-7,17-18,21-22,25-26H2,1-3H3,(H,41,47);9-18,21,24,32,45H,5-8,19-20,22-23,25-26H2,1-4H3,(H,40,46);8-15,18-19,22,30,46H,4-7,16-17,20-21,23-24H2,1-3H3,(H,41,47)/t33-;32-;30-/m000/s1
InChIKeyLOJNQOWYDAVKPV-RXTRVCGPSA-N
XLogP18.05
TPSA356.33 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001998.44
LogP ≤ 518.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze N,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611679
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611963
N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71612342
N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 78132836
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 78132908
N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 78133040
N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 89660253
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 89660310
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 123180622
N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 123808316
N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)-1-hydroxyethyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 131976686
N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 137330808

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 159409395) is N,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(F)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccc(C#N)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is LOJNQOWYDAVKPV-RXTRVCGPSA-N. The full InChI is InChI=1S/C39H44N6O4.C39H47N5O5.C38H43F2N5O4/c1-4-6-17-43(18-7-5-2)39(49)35-19-27(3)45(42-35)36-16-15-32(41-37(47)21-28-11-10-12-29(20-28)24-40)23-34(36)38(48)44-25-31-14-9-8-13-30(31)22-33(44)26-46;1-5-7-19-42(20-8-6-2)39(48)34-21-27(3)44(41-34)35-18-17-31(40-37(46)23-29-14-11-12-16-36(29)49-4)24-33(35)38(47)43-25-30-15-10-9-13-28(30)22-32(43)26-45;1-4-6-16-43(17-7-5-2)38(49)34-18-25(3)45(42-34)35-15-13-29(41-36(47)20-26-12-14-32(39)33(40)19-26)22-31(35)37(48)44-23-28-11-9-8-10-27(28)21-30(44)24-46/h8-16,19-20,23,33,46H,4-7,17-18,21-22,25-26H2,1-3H3,(H,41,47);9-18,21,24,32,45H,5-8,19-20,22-23,25-26H2,1-4H3,(H,40,46);8-15,18-19,22,30,46H,4-7,16-17,20-21,23-24H2,1-3H3,(H,41,47)/t33-;32-;30-/m000/s1.
What are the key properties of N,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1998.44 g/mol, XLogP of 18.05, 40 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159409395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).